methyl 5-({2-[2-(furan-2-yl)azepan-1-yl]acetamido}methyl)furan-2-carboxylate

• ChemBase ID: 398672
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: N1(C(c2occc2)CCCCC1)CC(=O)NCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCCCCC1c1ccco1
• InChI: InChI=1S/C19H24N2O5/c1-24-19(23)17-9-8-14(26-17)12-20-18(22)13-21-10-4-2-3-6-15(21)16-7-5-11-25-16/h5,7-9,11,15H,2-4,6,10,12-13H2,1H3,(H,20,22)
• InChIKey: GTFDDGDBFKNLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-({2-[2-(furan-2-yl)azepan-1-yl]acetamido}methyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-({2-[2-(furan-2-yl)azepan-1-yl]acetamido}methyl)furan-2-carboxylate
• Synonyms: methyl 5-[({[2-(2-furyl)-1-azepanyl]acetyl}amino)methyl]-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.768247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20628011
• LogD (pH = 7.4): 1.7101632
• Log P: 1.9325057
• Molar Refractivity: 95.1146 cm^3
• Polarizability: 36.709976 Å^3
• Polar Surface Area: 84.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.27
• LOG S: -3.77
• Polar Surface Area: 84.92 Å^2
• Rotatable Bonds: 7